(2-fluoro-4-methoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate

C27H30F2O3 — CID 139870546

About (2-fluoro-4-methoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate

(2-fluoro-4-methoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (PubChem CID 139870546) has the molecular formula C27H30F2O3 and a molecular weight of 440.53 g/mol. Its IUPAC name is (2-fluoro-4-methoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate.

Molecular Properties

• Compound Name: (2-fluoro-4-methoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
• PubChem CID: 139870546
• Molecular Formula: C27H30F2O3
• Molecular Weight: 440.53 g/mol
• Exact Mass: 440.22
• IUPAC Name: (2-fluoro-4-methoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
• SMILES: C/C=C/C1CCC2CC(c3ccc(C(=O)Oc4ccc(OC)cc4F)c(F)c3)CCC2C1
• InChI: InChI=1S/C27H30F2O3/c1-3-4-17-5-6-19-14-20(8-7-18(19)13-17)21-9-11-23(24(28)15-21)27(30)32-26-12-10-22(31-2)16-25(26)29/h3-4,9-12,15-20H,5-8,13-14H2,1-2H3/b4-3+
• InChIKey: SDJAOYNOEBUXBD-ONEGZZNKSA-N
• XLogP: 7.07
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.53
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?

The IUPAC name of (2-fluoro-4-methoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (CID 139870546) is (2-fluoro-4-methoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate.

What is the SMILES notation for (2-fluoro-4-methoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?

The canonical SMILES for (2-fluoro-4-methoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate is C/C=C/C1CCC2CC(c3ccc(C(=O)Oc4ccc(OC)cc4F)c(F)c3)CCC2C1.

What is the InChIKey of (2-fluoro-4-methoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?

The InChIKey is SDJAOYNOEBUXBD-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H30F2O3/c1-3-4-17-5-6-19-14-20(8-7-18(19)13-17)21-9-11-23(24(28)15-21)27(30)32-26-12-10-22(31-2)16-25(26)29/h3-4,9-12,15-20H,5-8,13-14H2,1-2H3/b4-3+.

What are the key properties of (2-fluoro-4-methoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?

(2-fluoro-4-methoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate has a molecular weight of 440.53 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2-fluoro-4-methoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate is sourced from PubChem (CID 139870546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).